4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

C12H12FN5OS2 — CID 3441316

IUPAC4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN5OS2/c1-7-15-16-12(21-2)18(7)17-11(20)14-10(19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H2,14,17,19,20)
InChIKeyPAMJWLSGEKXYEF-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.71
Rot. Bonds3

About 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (PubChem CID 3441316) has the molecular formula C12H12FN5OS2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
PubChem CID3441316
Molecular FormulaC12H12FN5OS2
Molecular Weight325.39 g/mol
Exact Mass325.05
IUPAC Name4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN5OS2/c1-7-15-16-12(21-2)18(7)17-11(20)14-10(19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H2,14,17,19,20)
InChIKeyPAMJWLSGEKXYEF-UHFFFAOYSA-N
XLogP1.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (CID 3441316) is 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is CSc1nnc(C)n1NC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The InChIKey is PAMJWLSGEKXYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5OS2/c1-7-15-16-12(21-2)18(7)17-11(20)14-10(19)8-3-5-9(13)6-4-8/h3-6H,1-2H3,(H2,14,17,19,20).
What are the key properties of 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide has a molecular weight of 325.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3441316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).